3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide

C14H18BrNO2 — CID 104854477

IUPAC3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide
SMILESCOC1(CNC(=O)c2cc(C)cc(Br)c2)CCC1
InChIInChI=1S/C14H18BrNO2/c1-10-6-11(8-12(15)7-10)13(17)16-9-14(18-2)4-3-5-14/h6-8H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyZYZLNZATKOAYJH-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.06
Rot. Bonds4

About 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide

3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide (PubChem CID 104854477) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide
PubChem CID104854477
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide
SMILESCOC1(CNC(=O)c2cc(C)cc(Br)c2)CCC1
InChIInChI=1S/C14H18BrNO2/c1-10-6-11(8-12(15)7-10)13(17)16-9-14(18-2)4-3-5-14/h6-8H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyZYZLNZATKOAYJH-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(1-methoxycyclobutyl)methyl]pyridine-3-carboxamide
CID 103991115
3-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylbenzamide
CID 113461092
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730
3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide
CID 107302290
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607
2-bromo-5-iodo-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 113362668
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
N-[(1-methoxycyclobutyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 75451316
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460827
3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
CID 104852499

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide (CID 104854477) is 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide is COC1(CNC(=O)c2cc(C)cc(Br)c2)CCC1.
What is the InChIKey of 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide?
The InChIKey is ZYZLNZATKOAYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-6-11(8-12(15)7-10)13(17)16-9-14(18-2)4-3-5-14/h6-8H,3-5,9H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide?
3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-methoxycyclobutyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 104854477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).